GENERAL INFO

Title: Se_28_R_1_28_R_1_28_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488013
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F2N2Se
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.331976
N2 F9 1.334163
N2 Se3 1.999933
Se3 N4 1.804770
N4 C5 1.299170
N4 C8 1.506943
C5 H10 1.081990
C5 C6 1.456975
C6 C7 1.409155
C6 H11 1.086346
C7 H12 1.081761
C7 C8 1.346976
C8 H13 1.085420

Total SCF energy

Value Units
Total Energy -2862.76631631 Eh
Nuclear Repulsion 730.54067469 Eh
Electronic Energy -3593.30699099 Eh
One Electron Energy -5395.50535877 Eh
Two Electron Energy 1802.19836778 Eh
Potential Energy -5722.91794999 Eh
Kinetic Energy 2860.15163368 Eh
Virial Ratio 2.00091418
MP2 Energy -2863.83393973 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -20.44876 15.09574 -5.35302
y -7.02178 6.98388 -0.03790
z -0.26091 0.57699 0.31608
μ [Debye] 13.63034

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2862.76631631 Eh
Dispersion correction -0.01016155 Eh
Final Single Point Energy -2863.84410128 Eh
Nuclear Repulsion 730.54067469 Eh
MP2 Energy -2863.83393973 Eh

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